[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate

C31H36N4O10S — CID 22850260

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCCCCCC#Cc1nc(OS(=O)(=O)c2ccc(C)cc2)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C31H36N4O10S/c1-6-7-8-9-10-11-12-25-33-29-26(30(34-25)45-46(39,40)23-15-13-19(2)14-16-23)32-18-35(29)31-28(43-22(5)38)27(42-21(4)37)24(44-31)17-41-20(3)36/h13-16,18,24,27-28,31H,6-10,17H2,1-5H3/t24-,27-,28-,31-/m1/s1
InChIKeyDVCQUJHFAMPYKR-GUYMFIDCSA-N
MW656.71 g/mol
LogP3.55
Rot. Bonds12

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 22850260) has the molecular formula C31H36N4O10S and a molecular weight of 656.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID22850260
Molecular FormulaC31H36N4O10S
Molecular Weight656.71 g/mol
Exact Mass656.22
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCCCCCC#Cc1nc(OS(=O)(=O)c2ccc(C)cc2)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C31H36N4O10S/c1-6-7-8-9-10-11-12-25-33-29-26(30(34-25)45-46(39,40)23-15-13-19(2)14-16-23)32-18-35(29)31-28(43-22(5)38)27(42-21(4)37)24(44-31)17-41-20(3)36/h13-16,18,24,27-28,31H,6-10,17H2,1-5H3/t24-,27-,28-,31-/m1/s1
InChIKeyDVCQUJHFAMPYKR-GUYMFIDCSA-N
XLogP3.55
TPSA175.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate (CID 22850260) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate is CCCCCCC#Cc1nc(OS(=O)(=O)c2ccc(C)cc2)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is DVCQUJHFAMPYKR-GUYMFIDCSA-N. The full InChI is InChI=1S/C31H36N4O10S/c1-6-7-8-9-10-11-12-25-33-29-26(30(34-25)45-46(39,40)23-15-13-19(2)14-16-23)32-18-35(29)31-28(43-22(5)38)27(42-21(4)37)24(44-31)17-41-20(3)36/h13-16,18,24,27-28,31H,6-10,17H2,1-5H3/t24-,27-,28-,31-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 656.71 g/mol, XLogP of 3.55, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methylphenyl)sulfonyloxy-2-oct-1-ynylpurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22850260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).